CID 481824

[1s-[1r*,2s*(2s*,3r*)]]-[2-hydroxy-3-[[2-hydroxy-3-[(2-naphthalenylcarbonyl)amino]-4-phenylbutyl]-amino]-1-(phenylmethyl)propyl]carbamic acid, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C36H43N3O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC4=CC=CC=C4C=C3)O)O
InChI
InChI=1S/C36H43N3O5/c1-36(2,3)44-35(43)39-31(21-26-14-8-5-9-15-26)33(41)24-37-23-32(40)30(20-25-12-6-4-7-13-25)38-34(42)29-19-18-27-16-10-11-17-28(27)22-29/h4-19,22,30-33,37,40-41H,20-21,23-24H2,1-3H3,(H,38,42)(H,39,43)/t30-,31-,32+,33+/m0/s1
InChIKey
JALNWWZQDNUYLX-UYEZAFAQSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-(naphthalene-2-carbonylamino)-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.32025 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.32753 242.2
[M+Na]+ 620.30947 236.7
[M-H]- 596.31297 246.7
[M+NH4]+ 615.35407 241.3
[M+K]+ 636.28341 234.3
[M+H-H2O]+ 580.31751 230.9
[M+HCOO]- 642.31845 253.4
[M+CH3COO]- 656.33410 264.2
[M+Na-2H]- 618.29492 240.5
[M]+ 597.31970 240.5
[M]- 597.32080 240.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.